Coupled-cluster theory and its equation-of-motion extensions

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 2, Issue 1, 2012, Pages 126-138

  Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84859330873     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.76     Document Type: Article

References (83)

1. Bartlett RJ, Musial M. Coupled-cluster theory in quantum chemistry. Rev Mod Phys 2007, 79:291-352.
2. Bartlett RJ. Many-body perturbation theory and coupled cluster theory for electron correlation in molecules. Annu Rev Phys Chem 1981, 32:359-401.
3. Bartlett RJ, Purvis GD III. Many-body perturbation theory, coupled-pair many-electron theory and the importance of quadruple excitations for the correlation problem. Int J Quantum Chem 1978, 14:561-581.
4. Shavitt I, Bartlett RJ. Many-Body Methods in Chemistry and Physics: Many-Body Perturbation Theory and Coupled-Cluster Theory. Cambridge, UK: Cambridge University Press; 2009.
5. Deumens E, Lotrich V, Perera A, Pontan MJ, Sanders BA, Bartlett RJ. Software design of ACES III with the super instruction architecture WIREs Comput Mol Sci. In press.
6. Hampel C, Werner H-J. Local treatment of electron correlation in coupled cluster theory. J Chem Phys 1996, 104:6286-6297.
7. Schütz M, Werner H-J. Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD). J Chem Phys 2001, 114:661-681.
8. Flocke N, Bartlett RJ. Localized correlation treatment using natural bound orbitals. Chem Phys Lett 2003, 367:80-89.
9. Flocke N, Bartlett RJ. A natural linear scaling coupled-cluster method. J Chem Phys 2004, 121:10935-10944.
10. Meyer W. PNO-CI studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane. J Chem Phys 1973, 58:1017-1035.
11. Hurley A. Electron Correlation in Small Molecules. London: Academic Press; 1976, 215-221.
12. Bartlett RJ, Musial M. Addition by subtraction in coupled-cluster theory: a reconsideration of the couple cluster and CI interface and the nCC hierarchy. J Chem Phys 2006, 125:204105-1-204105-17.
13. Kinoshita T, Hino O, Bartlett RJ. Coupled-cluster method tailored by configuration interaction. J Chem Phys 2005, 123:074106-1-074106-6.
14. Hino O, Kinoshita T, Chan G, Bartlett RJ. Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone. J Chem Phys 2006, 124:114311-1-114311-7.
15. Lyakh D, Lotrich V, Bartlett RJ. The 'tailored' CCSD(T) description of the automerization of cyclobutadiene. Chem Phys Lett 2011, 501:166-171.
16. Piecuch P, Kucharski SA, Bartlett RJ. Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches. J Chem Phys 1999, 110:6103-6122.
17. Li X, Paldus J. Performance of the general-model-space state-universal coupled-cluster method. J Chem Phys 2004, 120:5890-5902.
18. Kucharski SA, Noga J, Bartlett RJ. Fifth-order many-body perturbation theory for molecular correlation energies. J Chem Phys 1989, 90:7282-7290.
19. 4: CCSDTQ-1 and Q(CCSDT). Chem Phys Lett 1989, 158:550-550.
20. Olsen J, Christiasen O, Koch H, Jorgensen P. Surprising cases of divergent behavior in Moeller-Plesset perturbation theory. J Chem Phys 1996, 105:5082-5090.
21. Hirata S, Bartlett RJ. High-order coupled-cluster calculations through connected octuple excitations. Chem Phys Lett 2000, 321:216-224.
22. Noga J, Bartlett RJ, Urban M. Towards a full CCSDT model for electron correlation. CCSDT-n models. Chem Phys Lett 1987, 134:126-132.
23. Urban M, Noga J, Cole SJ, Bartlett RJ. Towards a full CCSDT model for electron correlations. J Chem Phys, 1985, 83:4041-4046.
24. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. A fifth-order perturbation comparison of electron correlation theories. Chem Phys Lett 1989, 157:479-483.
25. Watts JD, Gauss J, Bartlett RJ. Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and gradients. J Chem Phys 1993, 98:8718-8733.
26. Adamowicz L, Laidig WD, Bartlett RJ. Analytical gradients for the coupled-cluster method. Int J Quantum Chem Symp 1984, 18:245-254.
27. Bartlett RJ. Analytical evaluation of gradients in coupled-cluster and many-body perturbation theory. In: Jørgensen P, Simons J, eds. Geometrical Derivatives of Energy Surfaces and Molecular Properties. Dordrecht: Reidel; 1986:35-61.
28. Salter EA, Trucks GW, Bartlett RJ. Analytic energy derivatives in many-body methods. I. First derivatives. J Chem Phys 1989, 90:1752-1766.
29. Scuseria GE, Sheiner AC, Lee TJ, Rice JE, Schaefer HF III. The closed-shell coupled cluster single and double (CCSD) model for the description of electron correlation. A comparison with configurtion interaction (CISD) results, J Chem Phys 1987, 86:2881-2890.
30. Stanton JF, Bartlett RJ. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J Chem Phys 1993, 98:7029-7039.
31. Comeau D, Bartlett RJ. The equation of motion coupled-cluster method: applications to open- and closed-shell reference states. Chem Phys Lett 1993, 207:414-423.
32. 1 states of the water molecule. J Chem Phys 1993, 99:7907-7915.
33. Szalay PG, Bartlett RJ. Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone. J Chem Phys 1994, 101:4936-4944.
34. Bartlett RJ. The coupled-cluster revolution. Mol Phys 2010, 108:2905-2920.
35. Musial M, Perera A, Bartlett RJ. Multi-reference coupled-cluster theory: the easy way. J Chem Phys 2011, 134:114108-1-1141081-10.
36. Purvis GD, Sekino H, Bartlett RJ. Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions. Collect Czech Chem Commun 1988, 53:2202-2213.
37. Stanton JF. On the extent of spin contamination in open-shell coupled-cluster wave functions. J Chem Phys 1994, 101:371-374.
38. Krylov AI. Equation-of-motion coupled-cluster methods of open-shell and electronically excited species: the Hitchhiker's guide to Fock space. Annu Rev Phys Chem 2008, 59:433-462.
39. Kus T, Bartlett RJ. Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical. J Chem Phys 2008, 129:104301-1-104301-11.
40. Kucharski SA, Bartlett RJ. Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method. J Chem Phys 1998, 108:5243-5254.
41. Taube A, Bartlett RJ. Improving upon CCSD(T):ΛCCSD(T). I. Potential energy surfaces. J Chem Phys 2008, 128:044111-1-044111-9.
42. Piecuch P, Kowalski K, Pimienta1 SO, Fan P-D, Lodriguito M, McGuire MJ, Kucharski SA, Kus T, Musial M. Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states. Theor Chem Acc 2004, 112:349-393.
43. Watts JD, Bartlett RJ. Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies. Chem Phys Lett 1995, 233:81-87.
44. Watts JD, Bartlett RJ. Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods. Chem Phys Lett 1996, 258:581-588.
45. Watts JD, Gwaltney SR, Bartlett RJ. Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene. J Chem Phys 1996, 105:6979-6988.
46. Watts JD, Bartlett RJ. Equation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone. Spectrochim Acta A 1999, 55:495-507.
47. Del Bene JE, Watts JD, Bartlett RJ. Coupled-cluster calculations of the excitation energies of benzene and azabenzenes. J Chem Phys 1997, 106:6051-6060.
48. Christiansen O, Koch H, Jorgensen P. Response functions in the CC3 iterative triple excitation model. J Chem Phys 1995, 103:7429-7441.
49. Gwaltney SR, Head-Gordon M. A second order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2). J Chem Phys 2001, 115:2014-2021.
50. Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P. Combined coupled-cluster and many-body perturbation methods. J Chem Phys 2004, 121:12187-12207.
51. Musial M, Bartlett RJ. A critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond-breaking, J Chem Phys 2005, 122:224102-1-224102-9.
52. 2O. J Chem Phys 1990, 93:3345-3350.
53. Watts J. An introduction to the equation-of-motion and linear-response coupled-cluster methods for electronically excited stztes of molecules. In: Shukla MK, Leszczynski J, eds. Radiation Induced Molecular Phenomena in Nucleic Acids. New York: Springer Science+Business Media B.V.; 2008, 65-92.
54. Lindgren I. A coupled-cluster approach to the many-body perturbation theory for open-shell systems. Int J Quantum Chem Symp 1978, 12:33-58.
55. Jeziorski B, Monkhorst H. Coupled-cluster methods for multidimensional reference states. Phys Rev A 1981, 24:1668-1681.
56. Mukherjee D, Pal S. Use of cluster expansion methods in the open-shell correlation problem. Adv Quantum Chem 1989, 20:291-373.
57. Paldus J, Pylypow L, Jeziorski B. Many-body methods in quantum chemistry. In: Kaldor U, ed. Lecture Notes in Chemistry. Vol. 52. Berlin: Sprnger-Verlag; 1989, 131.
58. Meissner L, Jankowski K, Wasilewski J. A coupled cluster method for quasidegenerate states. Int J Quantum Chem 1988, 34:535-557.
59. Kucharski SA, Bartlett RJ. Hilbert space multireference coupled-cluster methods. I. The single and double excitation model. J Chem Phys 1991, 95:8227-8238.
60. Landau A, Eliav E, Ishikawa Y, Kaldor U. Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium. J Chem Phys 2000, 113:9905-9910.
61. Meissner L. Fock-space coupled-cluster method in the intermediate Hamiltonian formulation: model with singles and doubles. J Chem Phys 1998, 108:9227-9235.
62. Musial M, Meissner L, Kucharski SA, Bartlett RJ. Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for excitation energies. J Chem Phys 2005, 122:224110-1-224110-10.
63. Musial M, Bartlett RJ. Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies. J Chem Phys 2008, 129:044101-1-044101-10.
64. Balkova A, Kucharski SA, Meissner L, Bartlett RJ. The multireference coupled-cluster method in Hilbert space: an incomplete model space application to the LiH molecule. J Chem Phys 1991, 95:4311-4316.
65. 2 molecule. Application in a complete model space. Chem Phys Lett 1991, 182:511-518.
66. Balkova A, Bartlett RJ. A multireference coupled-cluster study of the groundstate and lowest excited states of cyclobutadiene. J Chem Phys 1994, 101:8972-8987.
67. Li X, Paldus J. General-model-space state-universal coupled-cluster theory: connectivity conditions and explicit equations. J Chem Phys 2003, 119:5320-5333.
68. Hubač I, Pittner J, Čársky P. Size-extensivity correction for the stae-specific multireference Brillouin-Wigner coupled-cluster theory. J Chem Phys 2000, 112:8779-8784.
69. Pittner J, Čársky P, Hubač I. Four- and 8-reference state-specific Brillouin-Wigner coupled-cluster method: study of the singlet oxygen. Int J Quantum Chem 2002, 90:1031-1037.
70. Evangelista FA, Allen WD, Schaefer III HF. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. J Chem Phys 2006, 125:154113-1-154113-16.
71. Mahapatra US, Datta B, Mukherjee D. A state-specific multi-reference coupled cluster formalism with molecular applications. Mol Phys 1998, 94:157-171.
72. Mahapatra US, Datta B, Mukherjee D. A size-consistent state-specific multireference coupled cluster theory: formal developments and molecular applications. J Chem Phys 1999, 110:6171-6186.
73. Hanrath M. An exponential multireference wave function Ansatz. J Chem Phys 2005, 123:84102-1-84102-12.
74. Hanrath M. Initial applictions of an exponential multi-reference wave function Ansatz. Chem Phys Lett 2006, 420:426-431.
75. Das S, Mukherjee D, Kállay M. Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz. J Chem Phys 2010, 132:074103-1-074103-13.
76. Li X, Paldus J. Force field of para- and metabenzene diradicals: a multireference coupled-cluster theory. J Chem Phys 2010, 132:114103-1-114103-10.
77. Evangelista FA, Gauss J. Insights into the orbital variance problem in state-specific multireference coupled cluster theory. J Chem Phys 2010, 133:044101-1-044101-5.
78. 2 potential curve. Chem Phys Lett 1992, 199:497-504.
79. Noga J, Kutzelnigg W. Coupled cluster theory that takes care of the corelation cusp by inclusion of linear terms in the interelectronic coordinates. J Chem Phys 1994, 101:7738-7762.
80. Shiozaki T, Valeev EF, Hirata S. Explicitly correlated combined coupled-cluster and perturbation methods. J Chem Phys 2009, 131:044118-1-044118-12.
81. Bokhan D, Bernadotte SS, Ten-no J. Explicitly correlated second-order Moeller-Plesset perturbtion theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions. J Chem Phys 2009, 131:084105-1-084105-7.
82. Kallay M, Szalay PG, Surjan PR. A general state-selective multireference coupled-cluster algorithm. J Chem Phys 2002, 117:980-990.
83. Hirata S. Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theory. J Phys Chem A 2003, 107:9887-9897.